(2S)-2-azaniumyl-3-(2,3,4,5,6-pentafluorophenyl)propanoate

C9H6F5NO2 — CID 7015671

IUPAC(2S)-2-azaniumyl-3-(2,3,4,5,6-pentafluorophenyl)propanoate
SMILES[NH3+][C@@H](Cc1c(F)c(F)c(F)c(F)c1F)C(=O)[O-]
InChIInChI=1S/C9H6F5NO2/c10-4-2(1-3(15)9(16)17)5(11)7(13)8(14)6(4)12/h3H,1,15H2,(H,16,17)/t3-/m0/s1
InChIKeyYYTDJPUFAVPHQA-VKHMYHEASA-N
MW255.14 g/mol
LogP-0.71
Rot. Bonds3

About (2S)-2-azaniumyl-3-(2,3,4,5,6-pentafluorophenyl)propanoate

(2S)-2-azaniumyl-3-(2,3,4,5,6-pentafluorophenyl)propanoate (PubChem CID 7015671) has the molecular formula C9H6F5NO2 and a molecular weight of 255.14 g/mol. Its IUPAC name is (2S)-2-azaniumyl-3-(2,3,4,5,6-pentafluorophenyl)propanoate.

Molecular Properties

Compound Name(2S)-2-azaniumyl-3-(2,3,4,5,6-pentafluorophenyl)propanoate
PubChem CID7015671
Molecular FormulaC9H6F5NO2
Molecular Weight255.14 g/mol
Exact Mass255.03
IUPAC Name(2S)-2-azaniumyl-3-(2,3,4,5,6-pentafluorophenyl)propanoate
SMILES[NH3+][C@@H](Cc1c(F)c(F)c(F)c(F)c1F)C(=O)[O-]
InChIInChI=1S/C9H6F5NO2/c10-4-2(1-3(15)9(16)17)5(11)7(13)8(14)6(4)12/h3H,1,15H2,(H,16,17)/t3-/m0/s1
InChIKeyYYTDJPUFAVPHQA-VKHMYHEASA-N
XLogP-0.71
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.14
LogP ≤ 5-0.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-azaniumyl-3-(2,3,4,5,6-pentafluorophenyl)propanoate?
The IUPAC name of (2S)-2-azaniumyl-3-(2,3,4,5,6-pentafluorophenyl)propanoate (CID 7015671) is (2S)-2-azaniumyl-3-(2,3,4,5,6-pentafluorophenyl)propanoate.
What is the SMILES notation for (2S)-2-azaniumyl-3-(2,3,4,5,6-pentafluorophenyl)propanoate?
The canonical SMILES for (2S)-2-azaniumyl-3-(2,3,4,5,6-pentafluorophenyl)propanoate is [NH3+][C@@H](Cc1c(F)c(F)c(F)c(F)c1F)C(=O)[O-].
What is the InChIKey of (2S)-2-azaniumyl-3-(2,3,4,5,6-pentafluorophenyl)propanoate?
The InChIKey is YYTDJPUFAVPHQA-VKHMYHEASA-N. The full InChI is InChI=1S/C9H6F5NO2/c10-4-2(1-3(15)9(16)17)5(11)7(13)8(14)6(4)12/h3H,1,15H2,(H,16,17)/t3-/m0/s1.
What are the key properties of (2S)-2-azaniumyl-3-(2,3,4,5,6-pentafluorophenyl)propanoate?
(2S)-2-azaniumyl-3-(2,3,4,5,6-pentafluorophenyl)propanoate has a molecular weight of 255.14 g/mol, XLogP of -0.71, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-azaniumyl-3-(2,3,4,5,6-pentafluorophenyl)propanoate is sourced from PubChem (CID 7015671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).